Information card for entry 7160245

Structure parameters

• Formula: C13 H10 Br F5 N2
• Calculated formula: C13 H10 Br F5 N2
• Title of publication: Synthesis of 3,5-bis(fluoroalkyl)pyrazoles/pyrazolines from [3 + 2] cycloaddition of di/trifluoroacetohydrazonoyl bromides and trifluoromethyl-substituted alkenes
• Authors of publication: Wang, Ruikang; Jin, Peng; Yang, Gaowang; Fan, Ying; Bai, Zuyu; Huang, Danfeng; Wang, Ke-Hu; Wang, Junjiao; Hu, Yulai
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 17.6937 ± 0.0009 Å
• b: 4.5126 ± 0.0002 Å
• c: 18.7442 ± 0.001 Å
• α: 90°
• β: 105.041 ± 0.005°
• γ: 90°
• Cell volume: 1445.35 ± 0.13 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No